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Vol. 25 No. 2 (2013): Vol 25 Issue 2

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Prediction of Thermophysical Properties of Methane Based on Molecular Dynamics Simulations

https://doi.org/10.14233/ajchem.2013.12098
Zhi Zhang
State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu, P.R. China ; Key Laboratory of Low Grade Energy Utilization Technology and System of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, P.R. China
Chao Liu
Key Laboratory of Low Grade Energy Utilization Technology and System of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, P.R. China
Qi-Bin Li
Key Laboratory of Low Grade Energy Utilization Technology and System of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, P.R. China

Corresponding Author(s) : Chao Liu

liuchao@cqu.edu.cn

Asian Journal of Chemistry, Vol. 25 No. 2 (2013): Vol 25 Issue 2

Abstract

A method based on molecular dynamics simulation with empirical correlations is proposed to predict supercritical thermophysical properties (dynamic viscosity and thermal conductivity) of methane, which experiments are difficult to test on it. This approach to obtain density resembles experiments by molecular interactions which is differ from numerical analysis of equation of state. In our modeling, the average absolute deviation is 3.8, 6.1 and 5.2 % of density, dynamic viscosity and thermal conductivity, respectively at 10 MPa with temperature changing from 160-350 K. The density results matched perfect while simulated results of dynamic viscosity and thermal conductivity in average absolute deviation increased about 2 % under the condition of simulated supercritical state. It is found that the deviations are mostly attributing to empirical correlations. This attractive issue will be discussed further in future.

Keywords

Methane Molecular dynamics simulation Thermophysical property Dynamic viscosity Thermal conductivity
Zhang, Z., Liu, C., & Li, Q.-B. (2012). Prediction of Thermophysical Properties of Methane Based on Molecular Dynamics Simulations. Asian Journal of Chemistry, 25(2), 653–656. https://doi.org/10.14233/ajchem.2013.12098
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